1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide

C21H19BrN2O3 — CID 126652525

IUPAC1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
SMILESCC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN2O3/c1-14(25)9-10-23-21(27)18-13-24(12-15-5-3-2-4-6-15)19-8-7-16(22)11-17(19)20(18)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)
InChIKeyLXZDPXWRJKUOMC-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.52
Rot. Bonds6

About 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide

1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide (PubChem CID 126652525) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
PubChem CID126652525
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide
SMILESCC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C21H19BrN2O3/c1-14(25)9-10-23-21(27)18-13-24(12-15-5-3-2-4-6-15)19-8-7-16(22)11-17(19)20(18)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)
InChIKeyLXZDPXWRJKUOMC-UHFFFAOYSA-N
XLogP3.52
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(1-benzyl-6-bromo-4-oxoquinoline-3-carbonyl)amino]propanoate
CID 118585678
2-[[6-bromo-1-[(4-methylsulfanylphenyl)methyl]-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 144975031
3-(2-amino-5-oxo-4H-imidazole-3-carbonyl)-1-benzyl-6-bromoquinolin-4-one
CID 118585681
1-benzyl-N-[(2R)-2-hydroxypropyl]-4-oxoquinoline-3-carboxamide
CID 97243081
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
1-benzyl-N-propylindole-3-carboxamide
CID 24654500
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
1-[(4-bromophenyl)methyl]-6-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]-N-[2-(2-hydroxyethylamino)ethyl]-4-oxoquinoline-3-carboxamide
CID 155924009
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
N-benzyl-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850863
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide?
The IUPAC name of 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide (CID 126652525) is 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide?
The canonical SMILES for 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide is CC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide?
The InChIKey is LXZDPXWRJKUOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-14(25)9-10-23-21(27)18-13-24(12-15-5-3-2-4-6-15)19-8-7-16(22)11-17(19)20(18)26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27).
What are the key properties of 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide?
1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-4-oxo-N-(3-oxobutyl)quinoline-3-carboxamide is sourced from PubChem (CID 126652525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).